viewSq, a Visual Molecular Dynamics (VMD) module for calculating, analyzing, and visualizing X-ray and neutron structure factors from atomistic simulations

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

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Fast Parallel Algorithms for Short-Range Molecular Dynamics

Steven J. Plimpton · Journal of Computational Physics · 1995 · 44.6K citations

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.5K citations

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GROMACS: Fast, flexible, and free

David van der Spoel, Erik Lindahl, Berk Hess et al. · Journal of Computational Chemistry · 2005 · 19.1K citations

Natural Sciences, Chemistry, Physics +17

Computer Simulation of Liquids

S. P, K. J · Journal of Molecular Liquids · 1988 · 15.9K citations

Natural Sciences, Computer Science, Physics +12